Isocoumarin

Details

• Internal ID: a4683b09-fcf7-41f9-a2a4-6d8385a57ba2
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: isochromen-1-one
• SMILES (Canonical): C1=CC=C2C(=C1)C=COC2=O
• SMILES (Isomeric): C1=CC=C2C(=C1)C=COC2=O
• InChI: InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
• InChI Key: IQZZFVDIZRWADY-UHFFFAOYSA-N
• Popularity: 1,327 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₂
• Molecular Weight: 146.14 g/mol
• Exact Mass: 146.036779430 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.90

Synonyms

• 1H-2-Benzopyran-1-one
• 491-31-6
• 1H-isochromen-1-one
• isochromen-1-one
• 3,4-Benzo-2-pyrone
• CHEBI:38759
• SR89982S3E
• Isocoumarins
• UNII-SR89982S3E
• SCHEMBL76183
• CHEMBL457811
• DTXSID8060080
• IQZZFVDIZRWADY-UHFFFAOYSA-N
• MFCD08061387
• AKOS006285714
• AS-76786
• FT-0607868
• N10038
• EN300-6487432
• Q412756
• Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone
• Z1198175817

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.19%	99.23%
CHEMBL2581	P07339	Cathepsin D	84.17%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.92%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.72%	96.67%
CHEMBL3959	P16083	Quinone reductase 2	80.06%	89.49%

Plants that contains it

• Tessmannia densiflora

Cross-Links

• PubChem: 68108
• LOTUS: LTS0035213
• wikiData: Q412756